3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

C24H34F2N2O3 — CID 25003266

IUPAC3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCCCCN1C=CN(CCCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)C1C
InChIInChI=1S/C24H34F2N2O3/c1-3-4-13-27-15-16-28(19(27)2)14-8-17-31-22(29)24(30,20-9-6-5-7-10-20)21-11-12-23(25,26)18-21/h5-7,9-10,15-16,19,21,30H,3-4,8,11-14,17-18H2,1-2H3/t19?,21-,24-/m0/s1
InChIKeySMUVZWMVFDUCIC-VFXOEBCRSA-N
MW436.54 g/mol
LogP4.48
Rot. Bonds10

About 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate

3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (PubChem CID 25003266) has the molecular formula C24H34F2N2O3 and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
PubChem CID25003266
Molecular FormulaC24H34F2N2O3
Molecular Weight436.54 g/mol
Exact Mass436.25
IUPAC Name3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
SMILESCCCCN1C=CN(CCCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)C1C
InChIInChI=1S/C24H34F2N2O3/c1-3-4-13-27-15-16-28(19(27)2)14-8-17-31-22(29)24(30,20-9-6-5-7-10-20)21-11-12-23(25,26)18-21/h5-7,9-10,15-16,19,21,30H,3-4,8,11-14,17-18H2,1-2H3/t19?,21-,24-/m0/s1
InChIKeySMUVZWMVFDUCIC-VFXOEBCRSA-N
XLogP4.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003265
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
2-(2-methyl-3-pentylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003985
2-[3-[(4-fluorophenyl)methyl]-2-propan-2-yl-2H-imidazol-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 142696329
3-(3-butyl-2-methylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463343
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
3-(2-methyl-3-pentylimidazol-1-ium-1-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate bromide
CID 57463345
2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide
CID 24753642
4-(2,3-dimethylimidazol-3-ium-1-yl)butyl (2R)-2-[(1R)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 57463267
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
3-(3-benzyl-2-methyl-1H-imidazol-3-ium-4-yl)propyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 69049500

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The IUPAC name of 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate (CID 25003266) is 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The canonical SMILES for 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is CCCCN1C=CN(CCCOC(=O)[C@](O)(c2ccccc2)[C@H]2CCC(F)(F)C2)C1C.
What is the InChIKey of 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
The InChIKey is SMUVZWMVFDUCIC-VFXOEBCRSA-N. The full InChI is InChI=1S/C24H34F2N2O3/c1-3-4-13-27-15-16-28(19(27)2)14-8-17-31-22(29)24(30,20-9-6-5-7-10-20)21-11-12-23(25,26)18-21/h5-7,9-10,15-16,19,21,30H,3-4,8,11-14,17-18H2,1-2H3/t19?,21-,24-/m0/s1.
What are the key properties of 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate?
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate has a molecular weight of 436.54 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 25003266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).